Electronic and Thermodynamic Properties of a Derivative of Dithiophosphonates

Abstract

In this work, thermodynamic properties (Heat capacity, Entropies, Enthalpy, Gibbs free and Thermal energy) and frontier (HOMO, LUMO) molecular orbitals of a derivative dithiophosphonates molecule which is [+HN(C2H5)3][CH3CHOC6H3(CF3)2)(CH3OC6H4)PS2-] in the ground state were calculated by using the quantum chemical calculation method such as density functional theory (DFT) employing B3LYP and HF levels with the 6-31G(d) basis set. In addition, the frontier molecular orbitals analysis of the molecule were researched using computational methods. Properties about the charge density distribution of the title compound and its chemical reactivity has been investigated with mapping molecular electrostatic potential surface.